2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid

C15H22O2S — CID 57355922

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22O2S/c1-5-13(14(16)17)18-10-11-6-8-12(9-7-11)15(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,16,17)
InChIKeyKGESOTKGSRFHMZ-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.08
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid

2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid (PubChem CID 57355922) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
PubChem CID57355922
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22O2S/c1-5-13(14(16)17)18-10-11-6-8-12(9-7-11)15(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,16,17)
InChIKeyKGESOTKGSRFHMZ-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid (CID 57355922) is 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid is CCC(SCc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is KGESOTKGSRFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-5-13(14(16)17)18-10-11-6-8-12(9-7-11)15(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,16,17).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid?
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 266.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 57355922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).